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2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid

C29H38N2O7 — CID 156747028

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid
SMILESC=C(O)CN(CCN(CC(=O)O)Cc1cc(CCC(C)=O)ccc1O)Cc1cc(CCC(C)=O)ccc1O
InChIInChI=1S/C29H38N2O7/c1-20(32)4-6-23-8-10-27(35)25(14-23)17-30(16-22(3)34)12-13-31(19-29(37)38)18-26-15-24(7-5-21(2)33)9-11-28(26)36/h8-11,14-15,34-36H,3-7,12-13,16-19H2,1-2H3,(H,37,38)
InChIKeyXPMSCDCZCZPOOO-UHFFFAOYSA-N
MW526.63 g/mol
LogP3.60
Rot. Bonds17

About 2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid

2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid (PubChem CID 156747028) has the molecular formula C29H38N2O7 and a molecular weight of 526.63 g/mol. Its IUPAC name is 2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid
PubChem CID156747028
Molecular FormulaC29H38N2O7
Molecular Weight526.63 g/mol
Exact Mass526.27
IUPAC Name2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid
SMILESC=C(O)CN(CCN(CC(=O)O)Cc1cc(CCC(C)=O)ccc1O)Cc1cc(CCC(C)=O)ccc1O
InChIInChI=1S/C29H38N2O7/c1-20(32)4-6-23-8-10-27(35)25(14-23)17-30(16-22(3)34)12-13-31(19-29(37)38)18-26-15-24(7-5-21(2)33)9-11-28(26)36/h8-11,14-15,34-36H,3-7,12-13,16-19H2,1-2H3,(H,37,38)
InChIKeyXPMSCDCZCZPOOO-UHFFFAOYSA-N
XLogP3.60
TPSA138.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid (CID 156747028) is 2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid is C=C(O)CN(CCN(CC(=O)O)Cc1cc(CCC(C)=O)ccc1O)Cc1cc(CCC(C)=O)ccc1O.
What is the InChIKey of 2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid?
The InChIKey is XPMSCDCZCZPOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O7/c1-20(32)4-6-23-8-10-27(35)25(14-23)17-30(16-22(3)34)12-13-31(19-29(37)38)18-26-15-24(7-5-21(2)33)9-11-28(26)36/h8-11,14-15,34-36H,3-7,12-13,16-19H2,1-2H3,(H,37,38).
What are the key properties of 2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid?
2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid has a molecular weight of 526.63 g/mol, XLogP of 3.60, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 156747028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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